3-chloro-4-(4-methyl-2-oxo-1H-quinolin-7-yl)benzoic acid

C17H12ClNO3 — CID 71576804

IUPAC3-chloro-4-(4-methyl-2-oxo-1H-quinolin-7-yl)benzoic acid
SMILESCc1cc(=O)[nH]c2cc(-c3ccc(C(=O)O)cc3Cl)ccc12
InChIInChI=1S/C17H12ClNO3/c1-9-6-16(20)19-15-8-10(2-4-12(9)15)13-5-3-11(17(21)22)7-14(13)18/h2-8H,1H3,(H,19,20)(H,21,22)
InChIKeyPGFIIDLKOWRJOX-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.86
Rot. Bonds2

About 3-chloro-4-(4-methyl-2-oxo-1H-quinolin-7-yl)benzoic acid

3-chloro-4-(4-methyl-2-oxo-1H-quinolin-7-yl)benzoic acid (PubChem CID 71576804) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-chloro-4-(4-methyl-2-oxo-1H-quinolin-7-yl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(4-methyl-2-oxo-1H-quinolin-7-yl)benzoic acid
PubChem CID71576804
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name3-chloro-4-(4-methyl-2-oxo-1H-quinolin-7-yl)benzoic acid
SMILESCc1cc(=O)[nH]c2cc(-c3ccc(C(=O)O)cc3Cl)ccc12
InChIInChI=1S/C17H12ClNO3/c1-9-6-16(20)19-15-8-10(2-4-12(9)15)13-5-3-11(17(21)22)7-14(13)18/h2-8H,1H3,(H,19,20)(H,21,22)
InChIKeyPGFIIDLKOWRJOX-UHFFFAOYSA-N
XLogP3.86
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-methyl-2-oxo-1H-quinolin-7-yl)benzoic acid?
The IUPAC name of 3-chloro-4-(4-methyl-2-oxo-1H-quinolin-7-yl)benzoic acid (CID 71576804) is 3-chloro-4-(4-methyl-2-oxo-1H-quinolin-7-yl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(4-methyl-2-oxo-1H-quinolin-7-yl)benzoic acid?
The canonical SMILES for 3-chloro-4-(4-methyl-2-oxo-1H-quinolin-7-yl)benzoic acid is Cc1cc(=O)[nH]c2cc(-c3ccc(C(=O)O)cc3Cl)ccc12.
What is the InChIKey of 3-chloro-4-(4-methyl-2-oxo-1H-quinolin-7-yl)benzoic acid?
The InChIKey is PGFIIDLKOWRJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-9-6-16(20)19-15-8-10(2-4-12(9)15)13-5-3-11(17(21)22)7-14(13)18/h2-8H,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-chloro-4-(4-methyl-2-oxo-1H-quinolin-7-yl)benzoic acid?
3-chloro-4-(4-methyl-2-oxo-1H-quinolin-7-yl)benzoic acid has a molecular weight of 313.74 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-methyl-2-oxo-1H-quinolin-7-yl)benzoic acid is sourced from PubChem (CID 71576804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).